3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C14H15Cl2N3OS2 — CID 100604789

IUPAC3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)Sc1nnc(NC(=O)CCc2c(Cl)cccc2Cl)s1
InChIInChI=1S/C14H15Cl2N3OS2/c1-8(2)21-14-19-18-13(22-14)17-12(20)7-6-9-10(15)4-3-5-11(9)16/h3-5,8H,6-7H2,1-2H3,(H,17,18,20)
InChIKeyVPPCPAWFUHTDNB-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.92
Rot. Bonds6

About 3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 100604789) has the molecular formula C14H15Cl2N3OS2 and a molecular weight of 376.33 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID100604789
Molecular FormulaC14H15Cl2N3OS2
Molecular Weight376.33 g/mol
Exact Mass375.00
IUPAC Name3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C)Sc1nnc(NC(=O)CCc2c(Cl)cccc2Cl)s1
InChIInChI=1S/C14H15Cl2N3OS2/c1-8(2)21-14-19-18-13(22-14)17-12(20)7-6-9-10(15)4-3-5-11(9)16/h3-5,8H,6-7H2,1-2H3,(H,17,18,20)
InChIKeyVPPCPAWFUHTDNB-UHFFFAOYSA-N
XLogP4.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100588216
N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6919150
2-(4-phenylphenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100517523
2-(2,6-dichlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 18093734
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)propanamide
CID 17321843
2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3586064
3-(2,6-dichlorophenyl)-N-pentan-2-ylpropanamide
CID 133225006
2-chloro-4-(methanesulfonamido)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100765808
3-phenyl-N-[5-(2-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 42667066
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2192003
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3953709
1-phenyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide
CID 100590163

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 100604789) is 3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CC(C)Sc1nnc(NC(=O)CCc2c(Cl)cccc2Cl)s1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is VPPCPAWFUHTDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3OS2/c1-8(2)21-14-19-18-13(22-14)17-12(20)7-6-9-10(15)4-3-5-11(9)16/h3-5,8H,6-7H2,1-2H3,(H,17,18,20).
What are the key properties of 3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 376.33 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 100604789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).